REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 2l3s_1_A DATA FIRST_RESID 135 DATA SEQUENCE VEYVRALFDF NGNDDEDLPF KKGDILKIRD KPEEQWWNAE DMDGKRGMIP DATA SEQUENCE VPYVEKCRPS SASVSTLTGG NQDSSHPQPL GGPEPGPYAQ PSINTPLPNL DATA SEQUENCE QNGPFYARVI QKRVPNAYDK TALALEVGEL VKVTKINMSG QWEGECNGKR DATA SEQUENCE GHFPFTHVRL LDQ VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 135 V HA 0.000 4.009 4.120 -0.184 0.000 0.244 135 V C 0.000 175.861 176.094 -0.388 0.000 1.182 135 V CA 0.000 62.141 62.300 -0.266 0.000 1.235 135 V CB 0.000 31.672 31.823 -0.252 0.000 1.184 136 E N 0.389 120.236 120.200 -0.590 0.000 2.332 136 E HA -0.056 4.040 4.350 -0.422 0.000 0.257 136 E C -0.944 175.350 176.600 -0.510 0.000 0.786 136 E CA -0.131 55.935 56.400 -0.557 0.000 1.380 136 E CB 0.829 30.216 29.700 -0.522 0.000 1.300 136 E HN 0.060 7.979 8.360 -0.734 0.000 0.536 137 Y N -3.556 116.703 120.300 -0.069 0.000 2.960 137 Y HA -0.165 4.510 4.550 -0.045 -0.153 0.345 137 Y C 0.156 176.040 175.900 -0.026 0.000 1.277 137 Y CA -0.646 57.428 58.100 -0.044 0.000 1.508 137 Y CB -0.108 38.334 38.460 -0.031 0.000 1.317 137 Y HN -0.557 7.153 8.280 -0.949 0.000 0.639 138 V N -4.869 115.140 119.914 0.158 0.000 3.160 138 V HA 0.522 4.716 4.120 0.123 0.000 0.310 138 V C -2.191 173.945 176.094 0.070 0.000 1.181 138 V CA -2.810 59.558 62.300 0.114 0.000 1.047 138 V CB 4.236 36.132 31.823 0.122 0.000 1.068 138 V HN 0.214 8.496 8.190 0.153 0.000 0.441 139 R N 0.694 121.223 120.500 0.047 0.000 2.494 139 R HA 0.794 5.313 4.340 -0.045 -0.206 0.305 139 R C -1.167 175.108 176.300 -0.042 0.000 0.959 139 R CA -2.003 54.091 56.100 -0.010 0.000 0.864 139 R CB 2.871 33.179 30.300 0.014 0.000 1.159 139 R HN 0.360 8.674 8.270 0.074 0.000 0.446 140 A N 7.138 129.859 122.820 -0.165 0.000 2.582 140 A HA 0.567 5.087 4.320 0.010 -0.194 0.336 140 A C -1.395 176.197 177.584 0.014 0.000 1.445 140 A CA -1.627 50.309 52.037 -0.169 0.000 0.997 140 A CB 0.317 18.715 19.000 -1.004 0.000 1.148 140 A HN -0.089 7.936 8.150 -0.208 0.000 0.514 141 L N 0.607 121.829 121.223 -0.001 0.000 2.791 141 L HA 0.220 4.508 4.340 -0.086 0.000 0.239 141 L C -0.130 176.478 176.870 -0.437 0.000 1.203 141 L CA -0.401 54.321 54.840 -0.196 0.000 1.002 141 L CB -0.744 41.132 42.059 -0.306 0.000 1.295 141 L HN -0.144 8.120 8.230 0.057 0.000 0.504 142 F N -2.219 117.785 119.950 0.090 0.000 2.706 142 F HA 0.203 4.690 4.527 -0.066 0.000 0.313 142 F C -1.668 174.222 175.800 0.150 0.000 1.096 142 F CA -0.435 57.549 58.000 -0.026 0.000 1.219 142 F CB 2.161 40.943 39.000 -0.363 0.000 1.051 142 F HN -0.799 7.627 8.300 0.355 0.087 0.568 143 D N -3.920 116.780 120.400 0.501 0.000 10.791 143 D HA -0.468 4.510 4.640 0.563 0.000 0.339 143 D C -1.559 175.095 176.300 0.590 0.000 3.085 143 D CA 0.791 55.085 54.000 0.490 0.000 2.681 143 D CB -0.035 40.913 40.800 0.247 0.000 1.164 143 D HN -0.638 7.955 8.370 0.468 0.058 0.922 144 F N 4.144 124.025 119.950 -0.116 0.000 2.577 144 F HA 0.054 4.539 4.527 -0.069 0.000 0.282 144 F C -1.024 174.557 175.800 -0.365 0.000 0.957 144 F CA -0.780 56.962 58.000 -0.431 0.000 1.168 144 F CB 3.749 41.943 39.000 -1.344 0.000 0.958 144 F HN -0.157 8.094 8.300 -0.083 0.000 0.702 145 N N 1.160 119.443 118.700 -0.695 0.000 2.689 145 N HA -0.312 4.139 4.740 -0.482 0.000 0.263 145 N C -0.452 174.508 175.510 -0.918 0.000 0.987 145 N CA 0.771 53.462 53.050 -0.598 0.000 0.782 145 N CB -0.806 37.513 38.487 -0.281 0.000 0.903 145 N HN -0.359 7.669 8.380 -0.586 0.000 0.547 146 G N -1.584 106.238 108.800 -1.630 0.000 2.522 146 G HA2 -0.086 3.027 3.960 -1.411 0.000 0.223 146 G HA3 -0.086 2.913 3.960 -1.601 0.000 0.223 146 G C -1.552 173.017 174.900 -0.551 0.000 1.565 146 G CA -0.193 44.041 45.100 -1.444 0.000 1.053 146 G HN -0.205 6.991 8.290 -1.825 0.000 0.547 147 N N -1.362 117.157 118.700 -0.301 0.000 4.410 147 N HA -0.050 4.605 4.740 -0.143 0.000 0.154 147 N C -2.363 173.101 175.510 -0.076 0.000 1.371 147 N CA -0.296 52.659 53.050 -0.158 0.000 0.935 147 N CB 0.184 38.581 38.487 -0.151 0.000 1.726 147 N HN 0.473 9.167 8.380 -0.239 -0.457 0.817 148 D N 0.627 121.005 120.400 -0.038 0.000 2.896 148 D HA -0.033 4.595 4.640 -0.018 0.000 0.326 148 D C -1.265 175.042 176.300 0.012 0.000 1.348 148 D CA 0.074 54.067 54.000 -0.011 0.000 0.746 148 D CB 1.883 42.681 40.800 -0.004 0.000 1.307 148 D HN -0.333 7.996 8.370 -0.039 0.018 0.447 149 D N -1.205 119.202 120.400 0.013 0.000 2.327 149 D HA -0.079 4.577 4.640 0.027 0.000 0.205 149 D C -0.185 176.136 176.300 0.036 0.000 0.989 149 D CA 1.664 55.677 54.000 0.023 0.000 0.873 149 D CB 0.508 41.315 40.800 0.012 0.000 0.955 149 D HN 0.295 8.667 8.370 0.003 0.000 0.515 150 E N -4.535 115.684 120.200 0.031 0.000 2.423 150 E HA 0.001 4.375 4.350 0.041 0.000 0.198 150 E C -1.409 175.234 176.600 0.072 0.000 1.038 150 E CA -0.628 55.792 56.400 0.033 0.000 1.011 150 E CB -0.463 29.232 29.700 -0.009 0.000 1.118 150 E HN -0.024 8.314 8.360 0.019 0.034 0.451 151 D N -2.186 118.288 120.400 0.125 0.000 2.596 151 D HA 0.215 5.224 4.640 0.272 -0.206 0.234 151 D C -1.488 174.980 176.300 0.280 0.000 1.181 151 D CA -1.568 52.584 54.000 0.253 0.000 0.856 151 D CB 2.859 43.844 40.800 0.308 0.000 1.498 151 D HN -0.869 7.471 8.370 0.099 0.089 0.446 152 L N 1.218 122.705 121.223 0.439 0.000 2.445 152 L HA 0.439 4.937 4.340 0.263 0.000 0.252 152 L C -2.699 174.438 176.870 0.445 0.000 1.105 152 L CA -3.156 51.919 54.840 0.391 0.000 0.943 152 L CB 1.171 43.473 42.059 0.404 0.000 1.277 152 L HN 0.129 8.697 8.230 0.565 0.000 0.465 153 P HA 0.018 4.087 4.420 -0.672 -0.051 0.265 153 P C -2.096 175.204 177.300 -0.001 0.000 1.193 153 P CA 0.363 63.318 63.100 -0.242 0.000 0.765 153 P CB 0.488 32.013 31.700 -0.291 0.000 0.823 154 F N -2.916 117.125 119.950 0.152 0.000 2.711 154 F HA 0.318 4.902 4.527 0.095 0.000 0.313 154 F C -2.273 173.604 175.800 0.127 0.000 1.141 154 F CA -2.442 55.644 58.000 0.143 0.000 0.941 154 F CB 3.068 42.179 39.000 0.186 0.000 1.349 154 F HN -0.367 7.517 8.300 -0.831 -0.082 0.464 155 K N 1.891 122.541 120.400 0.417 0.000 2.530 155 K HA 0.046 4.586 4.320 0.366 0.000 0.328 155 K C -0.865 175.845 176.600 0.184 0.000 1.266 155 K CA 0.810 57.265 56.287 0.279 0.000 1.084 155 K CB 0.674 33.254 32.500 0.134 0.000 1.379 155 K HN 0.429 8.910 8.250 0.385 0.000 0.491 156 K N 6.746 127.243 120.400 0.161 0.000 1.130 156 K HA -0.099 4.256 4.320 0.059 0.000 1.025 156 K C -0.864 175.769 176.600 0.055 0.000 0.582 156 K CA 0.606 56.942 56.287 0.082 0.000 0.773 156 K CB -0.846 31.694 32.500 0.066 0.000 3.433 156 K HN 0.817 9.188 8.250 0.202 0.000 0.156 157 G N 2.416 111.233 108.800 0.028 0.000 2.425 157 G HA2 -0.529 3.416 3.960 -0.025 0.000 0.290 157 G HA3 -0.529 3.423 3.960 -0.014 0.000 0.290 157 G C -0.672 174.221 174.900 -0.011 0.000 0.863 157 G CA 1.021 46.117 45.100 -0.008 0.000 1.047 157 G HN 0.340 8.649 8.290 0.030 0.000 0.495 158 D N -0.845 119.548 120.400 -0.012 0.000 2.382 158 D HA -0.090 4.556 4.640 0.009 0.000 0.245 158 D C -1.624 174.643 176.300 -0.056 0.000 1.120 158 D CA 0.347 54.339 54.000 -0.013 0.000 0.890 158 D CB 1.846 42.668 40.800 0.038 0.000 1.201 158 D HN -0.632 7.734 8.370 0.003 0.006 0.433 159 I N 3.604 124.159 120.570 -0.026 0.000 2.306 159 I HA 0.427 4.769 4.170 -0.012 -0.179 0.288 159 I C -1.070 175.049 176.117 0.005 0.000 1.036 159 I CA -1.404 59.886 61.300 -0.018 0.000 1.221 159 I CB 0.604 38.579 38.000 -0.041 0.000 1.385 159 I HN 0.192 8.395 8.210 -0.011 0.000 0.472 160 L N 9.903 131.136 121.223 0.016 0.000 2.325 160 L HA 0.448 4.940 4.340 0.054 -0.119 0.281 160 L C -1.241 175.682 176.870 0.088 0.000 1.004 160 L CA -1.653 53.216 54.840 0.047 0.000 0.823 160 L CB 1.678 43.757 42.059 0.033 0.000 1.236 160 L HN -0.022 8.207 8.230 -0.000 0.000 0.415 161 K N 4.524 124.980 120.400 0.094 0.000 2.270 161 K HA 0.013 4.432 4.320 0.165 0.000 0.276 161 K C -1.438 175.196 176.600 0.057 0.000 1.023 161 K CA -0.452 55.900 56.287 0.108 0.000 0.955 161 K CB 1.467 34.027 32.500 0.100 0.000 0.975 161 K HN -0.228 8.068 8.250 0.077 0.000 0.471 162 I N 2.803 123.374 120.570 0.002 0.000 2.474 162 I HA 0.041 4.333 4.170 -0.008 -0.127 0.287 162 I C 0.051 176.141 176.117 -0.045 0.000 1.048 162 I CA -0.646 60.620 61.300 -0.056 0.000 1.383 162 I CB -0.753 37.119 38.000 -0.214 0.000 1.412 162 I HN 0.256 8.461 8.210 -0.009 0.000 0.531 163 R N 5.442 125.929 120.500 -0.021 0.000 2.243 163 R HA 0.180 4.509 4.340 -0.018 0.000 0.193 163 R C -0.620 175.667 176.300 -0.022 0.000 0.933 163 R CA -0.046 56.048 56.100 -0.011 0.000 1.105 163 R CB 3.143 33.455 30.300 0.020 0.000 1.169 163 R HN 0.730 8.999 8.270 -0.002 0.000 0.599 164 D N -1.703 118.692 120.400 -0.008 0.000 2.966 164 D HA 0.199 4.823 4.640 -0.026 0.000 0.222 164 D C -2.483 173.838 176.300 0.035 0.000 1.292 164 D CA -0.206 53.795 54.000 0.001 0.000 0.907 164 D CB 2.877 43.694 40.800 0.028 0.000 1.621 164 D HN -0.706 7.671 8.370 0.013 0.000 0.557 165 K N 3.289 123.698 120.400 0.015 0.000 2.533 165 K HA 0.549 5.064 4.320 0.325 0.000 0.207 165 K C -1.703 175.013 176.600 0.195 0.000 1.052 165 K CA -2.586 53.793 56.287 0.152 0.000 1.030 165 K CB -0.663 31.761 32.500 -0.126 0.000 1.522 165 K HN 0.095 8.329 8.250 -0.026 0.000 0.543 166 P HA -0.140 4.327 4.420 0.079 0.000 0.215 166 P C -0.119 177.258 177.300 0.127 0.000 1.153 166 P CA 1.106 64.273 63.100 0.112 0.000 0.853 166 P CB 0.434 32.182 31.700 0.080 0.000 0.788 167 E N -4.566 115.742 120.200 0.180 0.000 2.303 167 E HA 0.190 4.595 4.350 0.091 0.000 0.254 167 E C -0.306 176.412 176.600 0.197 0.000 0.979 167 E CA -1.418 55.063 56.400 0.135 0.000 0.843 167 E CB 2.802 32.548 29.700 0.077 0.000 1.245 167 E HN -0.285 8.216 8.360 0.235 0.000 0.413 168 E N -1.691 118.549 120.200 0.066 0.000 2.251 168 E HA -0.124 4.374 4.350 0.246 0.000 0.194 168 E C 0.768 177.139 176.600 -0.381 0.000 0.964 168 E CA 1.760 58.160 56.400 0.001 0.000 0.868 168 E CB 0.298 30.020 29.700 0.037 0.000 0.828 168 E HN 0.446 8.818 8.360 0.019 0.000 0.481 169 Q N -2.137 117.494 119.800 -0.281 0.000 2.245 169 Q HA -0.111 3.943 4.340 -0.476 0.000 0.201 169 Q C -0.701 174.941 176.000 -0.596 0.000 0.955 169 Q CA 2.600 58.167 55.803 -0.393 0.000 0.870 169 Q CB 0.761 29.370 28.738 -0.215 0.000 0.945 169 Q HN 0.111 8.293 8.270 -0.147 0.000 0.461 170 W N -3.861 117.214 121.300 -0.375 0.000 2.781 170 W HA 0.350 4.978 4.660 -0.290 -0.141 0.345 170 W C -1.473 174.956 176.519 -0.149 0.000 1.085 170 W CA -0.944 56.248 57.345 -0.254 0.000 1.198 170 W CB 3.788 33.201 29.460 -0.078 0.000 1.423 170 W HN -0.793 7.365 8.180 0.002 0.024 0.532 171 W N -1.652 119.765 121.300 0.195 0.000 3.129 171 W HA 0.182 4.906 4.660 0.106 0.000 0.333 171 W C -1.781 174.814 176.519 0.126 0.000 1.141 171 W CA -1.704 55.709 57.345 0.112 0.000 1.224 171 W CB 3.636 33.117 29.460 0.035 0.000 1.393 171 W HN 0.442 8.817 8.180 0.325 0.000 0.499 172 N N 2.659 121.550 118.700 0.318 0.000 2.402 172 N HA 0.031 4.903 4.740 0.220 0.000 0.252 172 N C -1.678 173.929 175.510 0.162 0.000 1.118 172 N CA -0.517 52.656 53.050 0.205 0.000 0.945 172 N CB 1.089 39.658 38.487 0.137 0.000 1.147 172 N HN 0.357 8.917 8.380 0.300 0.000 0.495 173 A N 4.862 127.790 122.820 0.179 0.000 2.288 173 A HA 0.804 5.339 4.320 0.107 -0.151 0.328 173 A C -2.152 175.511 177.584 0.131 0.000 1.123 173 A CA -2.287 49.837 52.037 0.145 0.000 0.861 173 A CB 3.653 22.755 19.000 0.169 0.000 1.272 173 A HN 0.171 8.448 8.150 0.210 0.000 0.490 174 E N -1.353 118.912 120.200 0.108 0.000 2.248 174 E HA 0.804 5.422 4.350 0.107 -0.204 0.267 174 E C -1.013 175.647 176.600 0.100 0.000 0.877 174 E CA -2.359 54.100 56.400 0.098 0.000 0.759 174 E CB 4.016 33.758 29.700 0.070 0.000 1.182 174 E HN 0.073 8.491 8.360 0.097 0.000 0.418 175 D N 5.231 125.695 120.400 0.106 0.000 2.369 175 D HA 0.017 4.729 4.640 0.121 0.000 0.241 175 D C 1.173 177.515 176.300 0.069 0.000 1.271 175 D CA 0.946 55.008 54.000 0.104 0.000 0.942 175 D CB 0.848 41.713 40.800 0.109 0.000 1.129 175 D HN 0.850 9.161 8.370 0.106 0.123 0.476 176 M N -3.249 116.387 119.600 0.060 0.000 2.659 176 M HA -0.005 4.493 4.480 0.029 0.000 0.243 176 M C 0.008 176.328 176.300 0.033 0.000 1.111 176 M CA 2.451 57.773 55.300 0.037 0.000 1.070 176 M CB 0.002 32.619 32.600 0.029 0.000 1.525 176 M HN 0.413 8.747 8.290 0.073 0.000 0.517 177 D N -0.388 120.037 120.400 0.042 0.000 2.380 177 D HA -0.007 4.649 4.640 0.027 0.000 0.212 177 D C 0.473 176.792 176.300 0.033 0.000 1.021 177 D CA -0.047 53.974 54.000 0.035 0.000 0.884 177 D CB 0.532 41.355 40.800 0.038 0.000 1.001 177 D HN -0.160 8.156 8.370 0.054 0.086 0.506 178 G N -1.214 107.611 108.800 0.040 0.000 2.462 178 G HA2 -0.205 3.778 3.960 0.038 0.000 0.124 178 G HA3 -0.205 3.773 3.960 0.031 0.000 0.124 178 G C -1.560 173.366 174.900 0.044 0.000 1.062 178 G CA -0.401 44.722 45.100 0.038 0.000 0.764 178 G HN -0.243 8.076 8.290 0.049 0.000 0.485 179 K N -0.125 120.310 120.400 0.057 0.000 2.397 179 K HA 0.270 4.622 4.320 0.054 0.000 0.253 179 K C -1.297 175.351 176.600 0.081 0.000 0.932 179 K CA -1.295 55.031 56.287 0.065 0.000 0.795 179 K CB 2.461 35.003 32.500 0.070 0.000 1.159 179 K HN -0.375 7.913 8.250 0.063 0.000 0.424 180 R N 3.395 123.941 120.500 0.076 0.000 2.338 180 R HA 0.708 5.280 4.340 0.099 -0.173 0.317 180 R C -0.334 176.027 176.300 0.101 0.000 0.968 180 R CA -1.448 54.704 56.100 0.087 0.000 0.849 180 R CB 1.903 32.243 30.300 0.067 0.000 1.128 180 R HN 0.477 8.785 8.270 0.063 0.000 0.448 181 G N 2.216 111.097 108.800 0.135 0.000 2.720 181 G HA2 0.389 4.422 3.960 0.121 0.000 0.295 181 G HA3 0.389 4.547 3.960 0.172 -0.094 0.295 181 G C -2.179 172.839 174.900 0.197 0.000 1.437 181 G CA -0.328 44.864 45.100 0.155 0.000 0.886 181 G HN 0.499 8.877 8.290 0.147 0.000 0.509 182 M N 0.474 120.189 119.600 0.192 0.000 2.207 182 M HA -0.063 4.694 4.480 0.260 -0.121 0.311 182 M C -0.427 176.060 176.300 0.311 0.000 1.127 182 M CA 2.077 57.528 55.300 0.251 0.000 1.181 182 M CB 1.145 33.848 32.600 0.171 0.000 1.409 182 M HN -0.456 7.806 8.290 0.149 0.117 0.461 183 I N -8.515 112.271 120.570 0.359 0.000 2.775 183 I HA 0.594 4.637 4.170 -0.212 0.000 0.295 183 I C -2.800 173.077 176.117 -0.399 0.000 1.287 183 I CA -3.553 57.767 61.300 0.034 0.000 1.029 183 I CB 2.956 41.055 38.000 0.165 0.000 1.282 183 I HN -0.037 8.452 8.210 0.465 0.000 0.426 184 P HA 0.125 2.988 4.420 -2.596 0.000 0.269 184 P C 0.661 177.500 177.300 -0.767 0.000 1.252 184 P CA -0.587 61.536 63.100 -1.627 0.000 0.780 184 P CB -0.262 30.484 31.700 -1.590 0.000 0.829 185 V N 6.030 125.463 119.914 -0.802 0.000 2.250 185 V HA -0.417 3.440 4.120 -0.438 0.000 0.250 185 V C -0.171 175.696 176.094 -0.378 0.000 1.060 185 V CA 6.201 68.118 62.300 -0.639 0.000 1.030 185 V CB -3.061 28.094 31.823 -1.114 0.000 0.643 185 V HN 0.477 8.039 8.190 -1.046 0.000 0.445 186 P HA -0.230 4.017 4.420 -0.289 0.000 0.219 186 P C -0.068 177.045 177.300 -0.311 0.000 1.144 186 P CA 2.285 65.204 63.100 -0.301 0.000 0.806 186 P CB -0.453 31.073 31.700 -0.290 0.000 0.771 187 Y N -4.145 115.951 120.300 -0.340 0.000 2.632 187 Y HA -0.134 4.277 4.550 -0.232 0.000 0.301 187 Y C -0.218 175.812 175.900 0.218 0.000 1.172 187 Y CA 1.809 59.868 58.100 -0.068 0.000 1.328 187 Y CB -0.190 38.326 38.460 0.093 0.000 1.016 187 Y HN -0.566 7.595 8.280 0.069 0.161 0.529 188 V N -7.868 112.161 119.914 0.191 0.000 3.102 188 V HA 0.739 5.162 4.120 0.249 -0.153 0.312 188 V C -1.250 174.952 176.094 0.179 0.000 1.135 188 V CA -3.796 58.619 62.300 0.191 0.000 1.022 188 V CB 3.485 35.367 31.823 0.097 0.000 1.056 188 V HN -0.331 7.685 8.190 0.041 0.199 0.436 189 E N 2.671 122.972 120.200 0.168 0.000 2.030 189 E HA -0.106 4.340 4.350 0.161 0.000 0.189 189 E C 0.756 177.431 176.600 0.125 0.000 0.974 189 E CA 2.015 58.501 56.400 0.143 0.000 0.807 189 E CB 0.572 30.339 29.700 0.112 0.000 0.771 189 E HN 0.044 8.488 8.360 0.140 0.000 0.451 190 K N -4.934 115.541 120.400 0.125 0.000 3.208 190 K HA -0.086 4.339 4.320 0.175 0.000 0.188 190 K C -2.009 174.626 176.600 0.058 0.000 1.059 190 K CA -0.259 56.103 56.287 0.125 0.000 0.879 190 K CB -0.590 31.989 32.500 0.132 0.000 1.993 190 K HN 0.223 8.542 8.250 0.115 0.000 0.713 191 C N -0.377 118.966 119.300 0.072 0.000 3.348 191 C HA -0.239 4.274 4.460 0.089 0.000 0.289 191 C C -1.840 173.175 174.990 0.041 0.000 1.167 191 C CA 0.833 59.898 59.018 0.079 0.000 2.406 191 C CB -2.293 25.531 27.740 0.140 0.000 1.487 191 C HN 0.128 8.407 8.230 0.083 0.000 0.520 192 R N 5.115 125.641 120.500 0.042 0.000 2.772 192 R HA 0.289 4.643 4.340 0.023 0.000 0.288 192 R C -2.217 174.102 176.300 0.032 0.000 1.365 192 R CA -1.857 54.259 56.100 0.027 0.000 1.023 192 R CB 1.984 32.294 30.300 0.016 0.000 1.261 192 R HN -0.081 8.219 8.270 0.050 0.000 0.422 193 P HA 0.487 4.924 4.420 0.029 0.000 0.277 193 P C -1.286 176.028 177.300 0.023 0.000 1.240 193 P CA -0.156 62.960 63.100 0.027 0.000 0.798 193 P CB 1.220 32.937 31.700 0.027 0.000 0.979 194 S N 1.498 117.211 115.700 0.021 0.000 5.659 194 S HA -0.027 4.453 4.470 0.017 0.000 0.135 194 S C -0.334 174.277 174.600 0.018 0.000 1.128 194 S CA 0.108 58.319 58.200 0.019 0.000 1.392 194 S CB 0.101 63.313 63.200 0.020 0.000 1.926 194 S HN 0.389 8.713 8.310 0.022 0.000 0.537 195 S N 4.742 120.454 115.700 0.020 0.000 2.681 195 S HA 0.082 4.563 4.470 0.018 0.000 0.270 195 S C -0.298 174.313 174.600 0.018 0.000 1.209 195 S CA -0.395 57.817 58.200 0.019 0.000 0.988 195 S CB 0.894 64.107 63.200 0.021 0.000 1.006 195 S HN -0.178 8.145 8.310 0.022 0.000 0.558 196 A N 0.064 122.894 122.820 0.017 0.000 2.271 196 A HA 0.176 4.505 4.320 0.014 0.000 0.288 196 A C -0.680 176.913 177.584 0.016 0.000 1.094 196 A CA -0.096 51.950 52.037 0.015 0.000 0.828 196 A CB 0.332 19.341 19.000 0.014 0.000 1.091 196 A HN -0.116 8.044 8.150 0.017 0.000 0.493 197 S N -1.303 114.405 115.700 0.013 0.000 3.590 197 S HA -0.180 4.295 4.470 0.008 0.000 0.527 197 S C 0.300 174.907 174.600 0.012 0.000 0.745 197 S CA 0.117 58.324 58.200 0.011 0.000 1.392 197 S CB -0.821 62.387 63.200 0.013 0.000 0.906 197 S HN 0.123 8.440 8.310 0.011 0.000 0.760 198 V N 1.586 121.505 119.914 0.009 0.000 2.515 198 V HA -0.182 3.949 4.120 0.018 0.000 0.250 198 V C -0.250 175.847 176.094 0.004 0.000 1.058 198 V CA 0.882 63.188 62.300 0.011 0.000 1.064 198 V CB 0.178 32.006 31.823 0.008 0.000 0.675 198 V HN -0.039 8.156 8.190 0.007 0.000 0.461 199 S N 0.576 116.273 115.700 -0.005 0.000 2.887 199 S HA -0.177 4.273 4.470 -0.033 0.000 0.337 199 S C 0.977 175.573 174.600 -0.006 0.000 1.209 199 S CA 1.343 59.532 58.200 -0.017 0.000 1.186 199 S CB 0.331 63.520 63.200 -0.018 0.000 0.925 199 S HN -0.213 8.077 8.310 -0.004 0.017 0.522 200 T N 1.537 116.087 114.554 -0.007 0.000 3.067 200 T HA -0.132 4.240 4.350 0.038 0.000 0.261 200 T C -0.190 174.524 174.700 0.023 0.000 1.110 200 T CA 1.464 63.583 62.100 0.031 0.000 1.113 200 T CB 0.608 69.530 68.868 0.090 0.000 0.917 200 T HN 0.601 8.822 8.240 -0.031 0.000 0.499 201 L N -8.805 112.407 121.223 -0.018 0.000 4.914 201 L HA 0.316 4.645 4.340 -0.019 0.000 0.494 201 L C -1.222 175.620 176.870 -0.048 0.000 0.929 201 L CA -0.339 54.488 54.840 -0.023 0.000 1.912 201 L CB -0.174 41.889 42.059 0.006 0.000 1.710 201 L HN -0.719 7.447 8.230 -0.044 0.039 0.601 202 T N 4.687 119.203 114.554 -0.064 0.000 2.419 202 T HA -0.245 4.055 4.350 -0.082 0.000 0.229 202 T C 0.850 175.524 174.700 -0.044 0.000 1.095 202 T CA 2.550 64.612 62.100 -0.063 0.000 1.402 202 T CB -0.380 68.456 68.868 -0.054 0.000 1.078 202 T HN -0.120 8.080 8.240 -0.067 0.000 0.485 203 G N 4.154 112.928 108.800 -0.043 0.000 2.756 203 G HA2 -0.153 3.789 3.960 -0.029 0.000 0.272 203 G HA3 -0.153 3.791 3.960 -0.027 0.000 0.272 203 G C -1.072 173.810 174.900 -0.031 0.000 1.128 203 G CA -0.615 44.466 45.100 -0.031 0.000 1.145 203 G HN 0.109 8.367 8.290 -0.052 0.000 0.545 204 G N 0.099 108.880 108.800 -0.031 0.000 3.434 204 G HA2 0.514 4.449 3.960 -0.042 0.000 0.192 204 G HA3 0.514 4.458 3.960 -0.027 0.000 0.192 204 G C -0.229 174.655 174.900 -0.027 0.000 1.704 204 G CA 0.753 45.834 45.100 -0.032 0.000 0.936 204 G HN 0.460 8.731 8.290 -0.031 0.000 0.623 205 N N -1.025 117.662 118.700 -0.022 0.000 2.732 205 N HA 0.001 4.731 4.740 -0.017 0.000 0.235 205 N C -0.415 175.087 175.510 -0.014 0.000 1.466 205 N CA -0.619 52.419 53.050 -0.020 0.000 0.751 205 N CB 1.072 39.542 38.487 -0.028 0.000 1.317 205 N HN -0.287 8.082 8.380 -0.017 0.000 0.525 206 Q N -1.014 118.782 119.800 -0.006 0.000 2.268 206 Q HA -0.310 4.038 4.340 0.014 0.000 0.210 206 Q C -0.017 175.980 176.000 -0.005 0.000 0.988 206 Q CA 1.610 57.415 55.803 0.003 0.000 0.883 206 Q CB -0.179 28.562 28.738 0.006 0.000 0.911 206 Q HN 0.183 8.448 8.270 -0.008 0.000 0.430 207 D N -0.740 119.651 120.400 -0.016 0.000 2.458 207 D HA 0.007 4.634 4.640 -0.021 0.000 0.243 207 D C 0.003 176.268 176.300 -0.059 0.000 1.146 207 D CA -0.029 53.955 54.000 -0.027 0.000 0.877 207 D CB 0.595 41.383 40.800 -0.020 0.000 1.176 207 D HN -0.429 7.891 8.370 -0.014 0.042 0.461 208 S N 5.143 120.795 115.700 -0.080 0.000 2.603 208 S HA -0.050 4.313 4.470 -0.179 0.000 0.268 208 S C -0.880 173.580 174.600 -0.233 0.000 1.317 208 S CA 0.152 58.253 58.200 -0.164 0.000 1.012 208 S CB 1.143 64.252 63.200 -0.152 0.000 0.926 208 S HN 0.149 8.425 8.310 -0.056 0.000 0.539 209 S N 1.957 117.382 115.700 -0.457 0.000 2.601 209 S HA 0.128 4.355 4.470 -0.405 0.000 0.271 209 S C -0.635 173.692 174.600 -0.456 0.000 1.305 209 S CA 0.500 58.363 58.200 -0.560 0.000 1.022 209 S CB 0.939 63.621 63.200 -0.862 0.000 0.940 209 S HN 0.088 8.025 8.310 -0.621 0.000 0.525 210 H N 0.396 119.362 119.070 -0.173 0.000 2.615 210 H HA 0.177 4.667 4.556 -0.109 0.000 0.363 210 H C -1.310 173.962 175.328 -0.094 0.000 1.148 210 H CA -2.738 53.243 56.048 -0.112 0.000 1.401 210 H CB -1.036 28.685 29.762 -0.067 0.000 1.461 210 H HN -0.075 7.480 8.280 -1.208 0.000 0.588 211 P HA 0.073 4.490 4.420 -0.005 0.000 0.271 211 P C -0.499 176.853 177.300 0.086 0.000 1.216 211 P CA -0.258 62.860 63.100 0.031 0.000 0.776 211 P CB 1.173 32.893 31.700 0.033 0.000 0.881 212 Q N 3.135 122.979 119.800 0.073 0.000 2.226 212 Q HA 0.105 4.513 4.340 0.112 0.000 0.199 212 Q C -1.238 174.804 176.000 0.070 0.000 0.945 212 Q CA 0.290 56.145 55.803 0.086 0.000 0.861 212 Q CB -0.405 28.381 28.738 0.081 0.000 0.953 212 Q HN 0.252 8.559 8.270 0.062 0.000 0.490 213 P HA -0.013 4.437 4.420 0.050 0.000 0.268 213 P C -1.575 175.752 177.300 0.045 0.000 1.205 213 P CA 0.018 63.150 63.100 0.054 0.000 0.771 213 P CB 0.436 32.171 31.700 0.057 0.000 0.858 214 L N 3.269 124.514 121.223 0.038 0.000 2.342 214 L HA 0.162 4.520 4.340 0.030 0.000 0.276 214 L C 0.156 177.043 176.870 0.028 0.000 0.997 214 L CA -0.027 54.831 54.840 0.030 0.000 0.838 214 L CB 0.767 42.842 42.059 0.026 0.000 1.224 214 L HN -0.063 8.189 8.230 0.037 0.000 0.416 215 G N 4.417 113.233 108.800 0.027 0.000 2.276 215 G HA2 -0.030 3.943 3.960 0.022 0.000 0.177 215 G HA3 -0.030 3.945 3.960 0.026 0.000 0.177 215 G C -0.128 174.790 174.900 0.029 0.000 1.017 215 G CA -0.572 44.543 45.100 0.026 0.000 0.750 215 G HN 0.237 8.543 8.290 0.027 0.000 0.506 216 G N 1.203 110.021 108.800 0.030 0.000 2.247 216 G HA2 -0.290 3.690 3.960 0.034 0.000 0.260 216 G HA3 -0.290 3.687 3.960 0.028 0.000 0.260 216 G C -0.336 174.587 174.900 0.038 0.000 0.852 216 G CA -0.466 44.654 45.100 0.032 0.000 1.281 216 G HN 0.140 8.448 8.290 0.030 0.000 0.378 217 P HA -0.176 4.276 4.420 0.054 0.000 0.215 217 P C -0.687 176.649 177.300 0.060 0.000 1.157 217 P CA 0.837 63.970 63.100 0.056 0.000 0.874 217 P CB 0.348 32.086 31.700 0.063 0.000 0.790 218 E N -6.290 113.944 120.200 0.056 0.000 2.419 218 E HA 0.079 4.454 4.350 0.041 0.000 0.285 218 E C -2.293 174.334 176.600 0.046 0.000 1.079 218 E CA -1.811 54.619 56.400 0.050 0.000 0.864 218 E CB -0.287 29.450 29.700 0.063 0.000 1.216 218 E HN -0.631 7.762 8.360 0.054 0.000 0.428 219 P HA 0.032 4.473 4.420 0.035 0.000 0.237 219 P C -1.124 176.202 177.300 0.042 0.000 1.178 219 P CA 0.313 63.434 63.100 0.035 0.000 0.766 219 P CB 0.567 32.283 31.700 0.026 0.000 0.876 220 G N -2.113 106.714 108.800 0.046 0.000 2.870 220 G HA2 0.228 4.226 3.960 0.063 0.000 0.299 220 G HA3 0.228 4.214 3.960 0.044 0.000 0.299 220 G C -2.895 172.044 174.900 0.065 0.000 1.324 220 G CA -1.299 43.833 45.100 0.054 0.000 0.808 220 G HN -0.726 7.516 8.290 0.043 0.074 0.535 221 P HA 0.032 4.594 4.420 0.111 -0.076 0.276 221 P C -1.146 176.215 177.300 0.102 0.000 1.252 221 P CA -0.674 62.483 63.100 0.094 0.000 0.802 221 P CB 1.395 33.145 31.700 0.084 0.000 1.035 222 Y N 2.162 122.478 120.300 0.026 0.000 2.379 222 Y HA -0.340 4.347 4.550 0.022 -0.124 0.354 222 Y C 0.051 175.963 175.900 0.019 0.000 1.269 222 Y CA 0.740 58.853 58.100 0.021 0.000 1.532 222 Y CB 0.867 39.338 38.460 0.019 0.000 1.371 222 Y HN -0.130 8.305 8.280 0.260 0.000 0.666 223 A N 1.187 123.416 122.820 -0.985 0.000 2.500 223 A HA -0.256 3.833 4.320 -0.385 0.000 0.286 223 A C -1.097 176.429 177.584 -0.097 0.000 1.170 223 A CA 1.453 53.190 52.037 -0.500 0.000 0.951 223 A CB -1.026 17.633 19.000 -0.570 0.000 0.965 223 A HN 0.300 6.787 8.150 -2.772 0.000 0.551 224 Q N 4.100 123.868 119.800 -0.053 0.000 2.454 224 Q HA 0.167 4.529 4.340 0.036 0.000 0.255 224 Q C -1.709 174.290 176.000 -0.001 0.000 1.034 224 Q CA -3.641 52.169 55.803 0.010 0.000 0.736 224 Q CB 1.018 29.776 28.738 0.034 0.000 1.210 224 Q HN -0.341 7.878 8.270 -0.085 0.000 0.500 225 P HA -0.171 4.244 4.420 -0.009 0.000 0.227 225 P C -1.171 176.133 177.300 0.008 0.000 1.145 225 P CA 1.217 64.317 63.100 0.001 0.000 0.769 225 P CB 0.205 31.909 31.700 0.006 0.000 0.769 226 S N -2.021 113.688 115.700 0.015 0.000 2.677 226 S HA 0.123 4.604 4.470 0.019 0.000 0.290 226 S C -0.494 174.122 174.600 0.025 0.000 1.124 226 S CA -1.126 57.087 58.200 0.021 0.000 1.017 226 S CB 2.321 65.537 63.200 0.027 0.000 1.215 226 S HN -0.602 7.605 8.310 0.018 0.113 0.524 227 I N -1.814 118.776 120.570 0.034 0.000 3.736 227 I HA 0.205 4.398 4.170 0.038 0.000 0.338 227 I C -0.171 175.984 176.117 0.064 0.000 1.558 227 I CA -2.047 59.279 61.300 0.043 0.000 1.147 227 I CB -1.817 36.206 38.000 0.039 0.000 1.275 227 I HN -0.041 8.191 8.210 0.036 0.000 0.454 228 N N 3.216 121.954 118.700 0.063 0.000 2.654 228 N HA -0.196 4.603 4.740 0.099 0.000 0.204 228 N C -0.792 174.784 175.510 0.109 0.000 1.446 228 N CA 0.259 53.358 53.050 0.080 0.000 0.895 228 N CB -1.395 37.120 38.487 0.047 0.000 1.132 228 N HN -0.226 8.112 8.380 0.049 0.072 0.462 229 T N 0.694 115.314 114.554 0.110 0.000 2.855 229 T HA -0.024 4.389 4.350 0.106 0.000 0.322 229 T C -0.721 174.098 174.700 0.198 0.000 1.088 229 T CA -0.781 61.393 62.100 0.123 0.000 1.104 229 T CB -0.196 68.728 68.868 0.093 0.000 0.996 229 T HN -0.246 7.861 8.240 0.091 0.188 0.549 230 P HA -0.247 4.412 4.420 0.398 0.000 0.219 230 P C -1.225 176.298 177.300 0.373 0.000 0.910 230 P CA 1.572 64.868 63.100 0.326 0.000 1.033 230 P CB 0.201 32.039 31.700 0.230 0.000 0.630 231 L N -1.182 120.221 121.223 0.300 0.000 2.313 231 L HA 0.455 4.785 4.340 -0.017 0.000 0.273 231 L C -1.372 175.538 176.870 0.066 0.000 1.028 231 L CA -3.549 51.368 54.840 0.128 0.000 0.871 231 L CB -0.450 41.722 42.059 0.189 0.000 1.242 231 L HN -0.342 8.062 8.230 0.291 0.000 0.434 232 P HA -0.087 4.359 4.420 0.044 0.000 0.212 232 P C -1.308 175.992 177.300 0.001 0.000 1.178 232 P CA 1.630 64.746 63.100 0.026 0.000 0.915 232 P CB 0.430 32.142 31.700 0.020 0.000 0.788 233 N N -4.226 114.452 118.700 -0.036 0.000 3.343 233 N HA -0.054 4.668 4.740 -0.030 0.000 0.225 233 N C 0.244 175.708 175.510 -0.077 0.000 1.096 233 N CA 0.310 53.334 53.050 -0.043 0.000 1.040 233 N CB 0.122 38.590 38.487 -0.030 0.000 1.611 233 N HN -0.686 7.659 8.380 -0.059 0.000 0.689 234 L N 4.181 125.353 121.223 -0.084 0.000 5.359 234 L HA -0.447 3.851 4.340 -0.070 0.000 0.419 234 L C -1.934 174.833 176.870 -0.172 0.000 0.881 234 L CA 1.904 56.688 54.840 -0.092 0.000 1.682 234 L CB -0.256 41.772 42.059 -0.053 0.000 1.375 234 L HN 0.648 8.839 8.230 -0.065 0.000 0.618 235 Q N -3.592 116.087 119.800 -0.200 0.000 3.236 235 Q HA -0.232 3.970 4.340 -0.231 0.000 0.025 235 Q C -0.836 174.989 176.000 -0.292 0.000 1.711 235 Q CA 0.342 55.979 55.803 -0.278 0.000 0.240 235 Q CB 0.396 28.860 28.738 -0.455 0.000 0.585 235 Q HN -0.254 7.747 8.270 -0.151 0.178 0.322 236 N N 1.070 119.579 118.700 -0.318 0.000 2.104 236 N HA -0.184 4.307 4.740 -0.415 0.000 0.190 236 N C 0.497 175.299 175.510 -1.179 0.000 1.024 236 N CA 1.219 53.940 53.050 -0.549 0.000 0.853 236 N CB 0.018 38.317 38.487 -0.314 0.000 1.008 236 N HN 0.315 8.566 8.380 -0.215 0.000 0.424 237 G N -0.727 107.514 108.800 -0.932 0.000 2.527 237 G HA2 -0.064 3.187 3.960 -1.216 0.000 0.279 237 G HA3 -0.064 3.750 3.960 -0.308 -0.038 0.279 237 G C -1.987 172.759 174.900 -0.257 0.000 1.374 237 G CA -0.749 43.929 45.100 -0.703 0.000 1.053 237 G HN -0.516 7.434 8.290 -0.552 0.009 0.539 238 P HA -0.067 4.552 4.420 -0.080 -0.247 0.247 238 P C -1.430 176.014 177.300 0.240 0.000 1.147 238 P CA 0.549 63.596 63.100 -0.088 0.000 0.964 238 P CB -0.477 31.070 31.700 -0.255 0.000 0.944 239 F N 4.174 124.143 119.950 0.031 0.000 3.114 239 F HA 0.418 5.095 4.527 -0.147 -0.238 0.195 239 F C -0.748 175.067 175.800 0.027 0.000 1.540 239 F CA -2.637 55.346 58.000 -0.028 0.000 0.910 239 F CB 2.781 41.809 39.000 0.048 0.000 1.972 239 F HN -0.157 8.251 8.300 0.179 0.000 0.385 240 Y N -3.492 116.987 120.300 0.298 0.000 2.331 240 Y HA 0.125 4.763 4.550 0.146 0.000 0.326 240 Y C -1.602 174.396 175.900 0.163 0.000 1.020 240 Y CA -2.407 55.791 58.100 0.164 0.000 1.136 240 Y CB 1.908 40.418 38.460 0.083 0.000 1.157 240 Y HN -0.133 8.424 8.280 0.463 0.000 0.444 241 A N 4.416 127.430 122.820 0.323 0.000 2.324 241 A HA 0.536 4.946 4.320 0.150 0.000 0.330 241 A C -2.352 175.279 177.584 0.079 0.000 1.165 241 A CA -1.869 50.283 52.037 0.190 0.000 0.813 241 A CB 2.337 21.506 19.000 0.283 0.000 1.197 241 A HN 0.291 8.645 8.150 0.341 0.000 0.484 242 R N 4.057 124.560 120.500 0.004 0.000 2.280 242 R HA 0.153 4.637 4.340 -0.012 -0.152 0.326 242 R C -0.317 175.963 176.300 -0.033 0.000 1.080 242 R CA -1.787 54.303 56.100 -0.016 0.000 1.002 242 R CB 0.413 30.702 30.300 -0.019 0.000 1.136 242 R HN 0.346 8.547 8.270 -0.030 0.050 0.509 243 V N 7.782 127.690 119.914 -0.010 0.000 2.540 243 V HA -0.112 4.204 4.120 0.050 -0.166 0.297 243 V C -0.970 175.098 176.094 -0.043 0.000 1.024 243 V CA 0.854 63.153 62.300 -0.003 0.000 1.105 243 V CB 0.885 32.693 31.823 -0.025 0.000 0.938 243 V HN 0.387 8.577 8.190 0.000 0.000 0.482 244 I N 3.294 123.845 120.570 -0.031 0.000 3.833 244 I HA 0.412 4.547 4.170 -0.059 0.000 0.328 244 I C -1.152 174.922 176.117 -0.072 0.000 1.554 244 I CA -1.147 60.124 61.300 -0.048 0.000 1.116 244 I CB 0.284 38.267 38.000 -0.028 0.000 1.182 244 I HN 0.859 8.967 8.210 0.023 0.116 0.459 245 Q N -1.564 118.140 119.800 -0.160 0.000 2.942 245 Q HA 0.068 4.295 4.340 -0.189 0.000 0.207 245 Q C -2.097 173.560 176.000 -0.572 0.000 0.819 245 Q CA 0.244 55.904 55.803 -0.238 0.000 1.231 245 Q CB 1.903 30.585 28.738 -0.093 0.000 1.639 245 Q HN -0.229 7.862 8.270 -0.198 0.060 0.591 246 K N 1.473 121.582 120.400 -0.484 0.000 1.829 246 K HA 0.158 3.903 4.320 -0.958 0.000 0.259 246 K C -1.645 174.750 176.600 -0.341 0.000 0.791 246 K CA -0.934 54.955 56.287 -0.664 0.000 0.608 246 K CB 1.637 33.705 32.500 -0.721 0.000 2.080 246 K HN -0.020 8.040 8.250 -0.315 0.000 0.695 247 R N -2.430 117.919 120.500 -0.251 0.000 3.853 247 R HA 0.322 4.614 4.340 -0.081 0.000 0.253 247 R C -2.180 174.105 176.300 -0.024 0.000 1.046 247 R CA -0.322 55.732 56.100 -0.078 0.000 0.856 247 R CB 1.288 31.595 30.300 0.011 0.000 1.667 247 R HN 0.204 8.271 8.270 -0.338 0.000 0.400 248 V N 0.755 120.686 119.914 0.028 0.000 2.384 248 V HA 0.437 4.578 4.120 0.035 0.000 0.257 248 V C -2.199 173.936 176.094 0.068 0.000 0.969 248 V CA -2.197 60.126 62.300 0.039 0.000 0.910 248 V CB -0.061 31.774 31.823 0.019 0.000 1.150 248 V HN 0.270 8.484 8.190 0.039 0.000 0.481 249 P HA 0.328 4.797 4.420 0.081 0.000 0.283 249 P C -1.950 175.405 177.300 0.092 0.000 1.278 249 P CA -1.387 61.771 63.100 0.097 0.000 0.834 249 P CB 1.673 33.435 31.700 0.105 0.000 1.150 250 N N -2.907 115.852 118.700 0.099 0.000 2.346 250 N HA 0.026 4.846 4.740 0.134 0.000 0.289 250 N C -0.127 175.480 175.510 0.161 0.000 1.027 250 N CA -1.332 51.804 53.050 0.145 0.000 0.864 250 N CB 1.239 39.825 38.487 0.165 0.000 1.370 250 N HN -0.007 8.427 8.380 0.089 0.000 0.481 251 A N 1.090 123.988 122.820 0.130 0.000 2.277 251 A HA -0.403 3.977 4.320 -0.001 -0.060 0.220 251 A C -0.028 177.491 177.584 -0.107 0.000 1.181 251 A CA 2.417 54.457 52.037 0.006 0.000 0.678 251 A CB -0.448 18.526 19.000 -0.045 0.000 0.795 251 A HN 0.647 8.877 8.150 0.133 0.000 0.489 252 Y N -3.397 116.913 120.300 0.016 0.000 2.266 252 Y HA -0.289 4.269 4.550 0.014 0.000 0.294 252 Y C 1.440 177.347 175.900 0.011 0.000 1.127 252 Y CA 2.469 60.578 58.100 0.014 0.000 1.140 252 Y CB -0.052 38.417 38.460 0.015 0.000 1.071 252 Y HN -0.599 7.728 8.280 0.362 0.170 0.525 253 D N -1.059 119.452 120.400 0.185 0.000 2.177 253 D HA -0.331 4.373 4.640 0.106 0.000 0.189 253 D C 0.793 177.122 176.300 0.047 0.000 1.002 253 D CA 2.742 56.802 54.000 0.100 0.000 0.845 253 D CB 0.259 41.103 40.800 0.074 0.000 0.960 253 D HN 0.133 8.567 8.370 0.229 0.073 0.447 254 K N -6.462 113.949 120.400 0.018 0.000 2.817 254 K HA 0.260 4.557 4.320 -0.039 0.000 0.183 254 K C -1.229 175.374 176.600 0.005 0.000 1.145 254 K CA -0.941 55.333 56.287 -0.021 0.000 1.114 254 K CB 0.976 33.444 32.500 -0.053 0.000 0.767 254 K HN -0.579 7.688 8.250 0.028 0.000 0.453 255 T N -3.387 111.161 114.554 -0.010 0.000 9.266 255 T HA -0.474 3.960 4.350 -0.047 -0.112 0.342 255 T C -0.326 174.366 174.700 -0.014 0.000 1.919 255 T CA 2.353 64.443 62.100 -0.017 0.000 2.973 255 T CB -1.362 67.504 68.868 -0.004 0.000 2.373 255 T HN -0.265 7.911 8.240 -0.006 0.060 1.071 256 A N 0.978 123.757 122.820 -0.068 0.000 2.540 256 A HA -0.268 3.871 4.320 -0.461 -0.096 0.268 256 A C 0.110 177.674 177.584 -0.035 0.000 1.061 256 A CA 0.674 52.532 52.037 -0.298 0.000 0.821 256 A CB -0.461 18.167 19.000 -0.620 0.000 0.970 256 A HN -0.118 7.847 8.150 -0.025 0.171 0.524 257 L N -2.150 119.113 121.223 0.067 0.000 2.517 257 L HA -0.181 4.218 4.340 0.099 0.000 0.294 257 L C -0.454 176.532 176.870 0.193 0.000 1.264 257 L CA 0.593 55.520 54.840 0.144 0.000 0.839 257 L CB 0.062 42.227 42.059 0.177 0.000 1.098 257 L HN -0.446 7.809 8.230 0.041 0.000 0.525 258 A N 0.470 123.363 122.820 0.122 0.000 2.258 258 A HA 0.200 4.588 4.320 0.113 0.000 0.316 258 A C -1.267 176.344 177.584 0.045 0.000 1.279 258 A CA -0.611 51.480 52.037 0.090 0.000 0.876 258 A CB 0.271 19.312 19.000 0.068 0.000 1.170 258 A HN 0.086 8.295 8.150 0.099 0.000 0.520 259 L N 1.782 123.005 121.223 -0.001 0.000 2.357 259 L HA 0.328 4.655 4.340 -0.021 0.000 0.244 259 L C -2.047 174.775 176.870 -0.080 0.000 1.115 259 L CA -1.422 53.392 54.840 -0.042 0.000 0.919 259 L CB 3.046 45.068 42.059 -0.061 0.000 1.532 259 L HN 0.047 8.271 8.230 -0.009 0.000 0.416 260 E N -2.322 117.826 120.200 -0.085 0.000 2.383 260 E HA 0.152 4.437 4.350 -0.108 0.000 0.275 260 E C -1.877 174.665 176.600 -0.097 0.000 0.918 260 E CA -1.776 54.570 56.400 -0.090 0.000 0.764 260 E CB 4.084 33.749 29.700 -0.059 0.000 1.252 260 E HN -0.120 8.196 8.360 -0.074 0.000 0.449 261 V N 3.005 122.858 119.914 -0.101 0.000 2.475 261 V HA -0.479 3.725 4.120 -0.100 -0.144 0.292 261 V C 0.934 176.990 176.094 -0.063 0.000 1.003 261 V CA 2.199 64.446 62.300 -0.088 0.000 1.120 261 V CB -0.941 30.833 31.823 -0.082 0.000 0.937 261 V HN 0.404 8.533 8.190 -0.102 0.000 0.476 262 G N 6.504 115.270 108.800 -0.057 0.000 2.175 262 G HA2 -0.301 3.634 3.960 -0.041 0.000 0.182 262 G HA3 -0.301 3.633 3.960 -0.043 0.000 0.182 262 G C -0.727 174.144 174.900 -0.048 0.000 1.003 262 G CA -0.266 44.807 45.100 -0.046 0.000 0.666 262 G HN 0.897 9.151 8.290 -0.060 0.000 0.506 263 E N -0.231 119.937 120.200 -0.053 0.000 3.400 263 E HA 0.506 4.822 4.350 -0.056 0.000 0.416 263 E C -1.339 175.230 176.600 -0.053 0.000 0.439 263 E CA -1.183 55.185 56.400 -0.054 0.000 2.569 263 E CB 1.976 31.646 29.700 -0.050 0.000 2.190 263 E HN -0.168 8.108 8.360 -0.058 0.049 0.497 264 L N -3.329 117.866 121.223 -0.047 0.000 3.077 264 L HA 0.417 4.942 4.340 0.003 -0.184 0.254 264 L C -2.332 174.533 176.870 -0.009 0.000 0.959 264 L CA 0.085 54.906 54.840 -0.033 0.000 1.030 264 L CB 2.922 44.925 42.059 -0.093 0.000 1.679 264 L HN -0.058 8.147 8.230 -0.042 0.000 0.468 265 V N 1.401 121.360 119.914 0.076 0.000 2.914 265 V HA 0.318 4.483 4.120 0.075 0.000 0.314 265 V C -2.284 173.928 176.094 0.195 0.000 1.084 265 V CA -2.548 59.825 62.300 0.123 0.000 0.963 265 V CB 3.771 35.701 31.823 0.179 0.000 1.025 265 V HN 0.205 8.461 8.190 0.110 0.000 0.432 266 K N 7.245 127.755 120.400 0.183 0.000 2.290 266 K HA 0.170 4.786 4.320 0.301 -0.115 0.250 266 K C -1.549 175.105 176.600 0.089 0.000 1.092 266 K CA -1.728 54.685 56.287 0.211 0.000 1.006 266 K CB -0.531 32.103 32.500 0.222 0.000 1.549 266 K HN 0.095 8.339 8.250 0.133 0.086 0.436 267 V N 6.413 126.360 119.914 0.056 0.000 2.493 267 V HA -0.209 3.887 4.120 -0.041 0.000 0.292 267 V C -0.058 175.944 176.094 -0.153 0.000 1.016 267 V CA 1.160 63.391 62.300 -0.114 0.000 1.097 267 V CB 0.868 32.429 31.823 -0.436 0.000 0.947 267 V HN 0.103 8.372 8.190 0.132 0.000 0.479 268 T N 6.679 121.163 114.554 -0.116 0.000 3.138 268 T HA -0.054 4.306 4.350 0.017 0.000 0.245 268 T C -0.187 174.548 174.700 0.058 0.000 0.982 268 T CA 0.077 62.168 62.100 -0.015 0.000 1.134 268 T CB 0.924 69.718 68.868 -0.123 0.000 1.032 268 T HN -0.022 8.158 8.240 -0.100 0.000 0.442 269 K N 2.237 122.587 120.400 -0.084 0.000 2.379 269 K HA -0.132 4.186 4.320 -0.003 0.000 0.284 269 K C -0.817 175.803 176.600 0.034 0.000 1.044 269 K CA 0.491 56.770 56.287 -0.014 0.000 0.974 269 K CB -0.229 32.272 32.500 0.002 0.000 0.962 269 K HN -0.257 7.921 8.250 -0.119 0.000 0.474 270 I N 2.520 123.140 120.570 0.083 0.000 2.563 270 I HA 0.316 4.547 4.170 0.101 0.000 0.281 270 I C -1.589 174.587 176.117 0.099 0.000 1.110 270 I CA -1.638 59.680 61.300 0.029 0.000 1.073 270 I CB 0.783 38.679 38.000 -0.173 0.000 1.215 270 I HN -0.394 7.915 8.210 0.165 0.000 0.460 271 N N 6.577 125.366 118.700 0.149 0.000 2.400 271 N HA -0.042 4.752 4.740 0.089 0.000 0.228 271 N C 0.267 175.839 175.510 0.103 0.000 1.023 271 N CA -0.229 52.888 53.050 0.111 0.000 1.150 271 N CB 0.214 38.763 38.487 0.104 0.000 1.452 271 N HN -0.021 8.491 8.380 0.220 0.000 0.605 272 M N 0.050 119.721 119.600 0.119 0.000 2.043 272 M HA -0.044 4.479 4.480 0.070 0.000 0.272 272 M C -0.379 176.009 176.300 0.147 0.000 1.279 272 M CA 0.502 55.863 55.300 0.102 0.000 1.109 272 M CB 0.893 33.540 32.600 0.077 0.000 1.377 272 M HN -0.046 8.320 8.290 0.126 0.000 0.469 273 S N -3.045 112.725 115.700 0.117 0.000 2.614 273 S HA 0.145 4.707 4.470 0.153 0.000 0.230 273 S C 0.111 174.810 174.600 0.165 0.000 0.952 273 S CA 0.518 58.798 58.200 0.134 0.000 0.949 273 S CB 0.800 64.047 63.200 0.078 0.000 0.786 273 S HN 0.143 8.503 8.310 0.083 0.000 0.478 274 G N 0.656 109.545 108.800 0.148 0.000 2.474 274 G HA2 0.053 4.065 3.960 0.087 0.000 0.182 274 G HA3 0.053 4.026 3.960 0.022 0.000 0.182 274 G C -1.403 173.424 174.900 -0.121 0.000 1.702 274 G CA 0.196 45.331 45.100 0.057 0.000 0.708 274 G HN -0.293 7.995 8.290 0.146 0.089 0.753 275 Q N 1.579 121.286 119.800 -0.156 0.000 2.377 275 Q HA 0.245 4.250 4.340 -0.558 0.000 0.249 275 Q C -0.826 175.050 176.000 -0.207 0.000 1.005 275 Q CA -1.072 54.538 55.803 -0.321 0.000 0.912 275 Q CB -1.669 26.937 28.738 -0.220 0.000 1.223 275 Q HN 0.012 8.241 8.270 -0.070 0.000 0.459 276 W N 0.792 122.127 121.300 0.058 0.000 3.583 276 W HA 0.327 5.001 4.660 0.024 0.000 0.376 276 W C -1.991 174.574 176.519 0.077 0.000 1.282 276 W CA -2.304 55.065 57.345 0.040 0.000 0.959 276 W CB 1.041 30.503 29.460 0.004 0.000 1.968 276 W HN -0.391 6.874 8.180 -1.525 0.000 0.640 277 E N -2.001 118.607 120.200 0.680 0.000 2.320 277 E HA 0.799 5.611 4.350 0.469 -0.180 0.264 277 E C -0.655 176.227 176.600 0.471 0.000 0.923 277 E CA -1.594 55.103 56.400 0.494 0.000 0.796 277 E CB 4.562 34.403 29.700 0.236 0.000 1.262 277 E HN -0.503 8.214 8.360 0.594 0.000 0.428 278 G N -1.910 107.092 108.800 0.337 0.000 3.058 278 G HA2 0.258 4.333 3.960 0.065 0.000 0.282 278 G HA3 0.258 4.397 3.960 0.297 0.000 0.282 278 G C -2.779 172.181 174.900 0.100 0.000 1.248 278 G CA 0.013 45.230 45.100 0.196 0.000 0.822 278 G HN 0.345 8.720 8.290 0.301 0.096 0.579 279 E N -0.992 119.258 120.200 0.084 0.000 2.537 279 E HA 0.330 4.861 4.350 0.056 -0.148 0.301 279 E C -1.520 175.115 176.600 0.058 0.000 0.990 279 E CA -0.267 56.157 56.400 0.040 0.000 0.828 279 E CB 2.687 32.357 29.700 -0.050 0.000 1.243 279 E HN 0.048 8.475 8.360 0.112 0.000 0.414 280 C N 5.097 124.431 119.300 0.056 0.000 3.263 280 C HA 0.283 4.774 4.460 0.052 0.000 0.140 280 C C -0.110 174.893 174.990 0.022 0.000 2.476 280 C CA -0.691 58.355 59.018 0.045 0.000 1.038 280 C CB 1.835 29.605 27.740 0.049 0.000 1.641 280 C HN 0.057 8.320 8.230 0.055 0.000 0.640 281 N N 2.171 120.883 118.700 0.020 0.000 2.920 281 N HA -0.075 4.670 4.740 0.009 0.000 0.310 281 N C 0.117 175.638 175.510 0.018 0.000 1.384 281 N CA -0.555 52.503 53.050 0.014 0.000 1.083 281 N CB -1.387 37.107 38.487 0.012 0.000 1.389 281 N HN 0.124 8.520 8.380 0.027 0.000 0.521 282 G N -0.426 108.382 108.800 0.013 0.000 2.363 282 G HA2 -0.425 3.535 3.960 -0.001 0.000 0.238 282 G HA3 -0.425 3.547 3.960 0.020 0.000 0.238 282 G C -1.164 173.750 174.900 0.023 0.000 1.062 282 G CA 0.865 45.972 45.100 0.013 0.000 0.629 282 G HN -0.497 7.852 8.290 0.007 -0.054 0.514 283 K N 2.474 122.894 120.400 0.033 0.000 2.163 283 K HA -0.200 4.144 4.320 0.040 0.000 0.267 283 K C -0.863 175.770 176.600 0.055 0.000 1.098 283 K CA -0.007 56.307 56.287 0.045 0.000 1.062 283 K CB -1.369 31.164 32.500 0.055 0.000 1.033 283 K HN 0.123 8.245 8.250 0.032 0.147 0.396 284 R N 2.414 122.942 120.500 0.045 0.000 2.543 284 R HA 0.038 4.541 4.340 0.076 -0.118 0.268 284 R C 0.027 176.367 176.300 0.066 0.000 1.067 284 R CA -0.407 55.729 56.100 0.059 0.000 1.142 284 R CB 2.032 32.358 30.300 0.043 0.000 1.110 284 R HN -0.228 8.055 8.270 0.034 0.008 0.549 285 G N -2.415 106.442 108.800 0.094 0.000 2.356 285 G HA2 0.038 4.004 3.960 0.054 0.000 0.281 285 G HA3 0.038 4.180 3.960 0.012 -0.174 0.281 285 G C -3.088 171.878 174.900 0.110 0.000 1.246 285 G CA 0.000 45.137 45.100 0.062 0.000 0.889 285 G HN -0.408 7.958 8.290 0.127 0.000 0.486 286 H N -1.282 117.718 119.070 -0.116 0.000 2.812 286 H HA 0.911 5.604 4.556 0.010 -0.131 0.355 286 H C -1.837 173.304 175.328 -0.311 0.000 1.207 286 H CA -2.400 53.538 56.048 -0.184 0.000 1.217 286 H CB 4.015 33.598 29.762 -0.298 0.000 1.874 286 H HN 0.073 8.157 8.280 -0.326 0.000 0.581 287 F N -4.199 115.494 119.950 -0.429 0.000 2.691 287 F HA 0.036 4.419 4.527 -0.239 0.000 0.313 287 F C -2.852 172.648 175.800 -0.500 0.000 1.054 287 F CA -1.026 56.788 58.000 -0.309 0.000 0.979 287 F CB 2.065 41.053 39.000 -0.020 0.000 1.249 287 F HN -0.444 7.562 8.300 -0.489 0.000 0.492 288 P HA 0.091 4.355 4.420 -0.260 0.000 0.268 288 P C -0.645 176.575 177.300 -0.134 0.000 1.205 288 P CA -0.841 62.199 63.100 -0.101 0.000 0.771 288 P CB 0.654 32.374 31.700 0.033 0.000 0.858 289 F N 1.028 121.000 119.950 0.037 0.000 2.802 289 F HA -0.116 4.419 4.527 0.014 0.000 0.300 289 F C 0.508 176.208 175.800 -0.166 0.000 1.168 289 F CA -0.105 57.934 58.000 0.065 0.000 1.433 289 F CB -0.293 38.899 39.000 0.320 0.000 1.115 289 F HN 0.624 9.207 8.300 0.472 0.000 0.582 290 T N -6.317 108.148 114.554 -0.149 0.000 3.155 290 T HA -0.219 4.127 4.350 -0.006 0.000 0.264 290 T C -0.288 174.348 174.700 -0.107 0.000 1.160 290 T CA 0.839 62.892 62.100 -0.079 0.000 1.075 290 T CB -0.514 68.367 68.868 0.021 0.000 0.921 290 T HN -0.224 7.837 8.240 -0.126 0.103 0.533 291 H N -4.092 114.970 119.070 -0.014 0.000 2.767 291 H HA 0.436 4.955 4.556 -0.062 0.000 0.235 291 H C -1.943 173.298 175.328 -0.145 0.000 1.256 291 H CA -3.070 52.934 56.048 -0.073 0.000 0.957 291 H CB -1.082 28.631 29.762 -0.081 0.000 2.117 291 H HN -0.621 7.012 8.280 -0.914 0.098 0.602 292 V N -4.441 115.342 119.914 -0.219 0.000 3.130 292 V HA 0.802 5.052 4.120 -0.122 -0.204 0.310 292 V C -0.800 175.119 176.094 -0.292 0.000 1.158 292 V CA -2.953 59.166 62.300 -0.302 0.000 1.029 292 V CB 3.786 35.180 31.823 -0.715 0.000 1.057 292 V HN -0.795 7.208 8.190 -0.312 0.000 0.436 293 R N 1.849 122.234 120.500 -0.191 0.000 2.585 293 R HA 0.257 4.527 4.340 -0.116 0.000 0.278 293 R C -0.980 175.290 176.300 -0.051 0.000 1.663 293 R CA -1.864 54.172 56.100 -0.107 0.000 1.592 293 R CB -0.434 29.836 30.300 -0.051 0.000 1.200 293 R HN -0.082 8.063 8.270 -0.153 0.034 0.611 294 L N 0.924 122.120 121.223 -0.045 0.000 2.714 294 L HA -0.365 4.212 4.340 0.139 -0.154 0.301 294 L C 0.558 177.485 176.870 0.096 0.000 1.248 294 L CA 1.357 56.252 54.840 0.091 0.000 0.885 294 L CB -0.031 42.130 42.059 0.171 0.000 1.143 294 L HN 0.018 8.166 8.230 -0.136 0.000 0.500 295 L N 4.643 125.948 121.223 0.137 0.000 2.682 295 L HA 0.042 4.425 4.340 0.072 0.000 0.209 295 L C 0.872 177.790 176.870 0.081 0.000 1.195 295 L CA 0.386 55.289 54.840 0.106 0.000 0.869 295 L CB 0.722 42.871 42.059 0.149 0.000 1.599 295 L HN 0.489 8.835 8.230 0.194 0.000 0.518 296 D N -2.339 118.085 120.400 0.040 0.000 2.325 296 D HA -0.077 4.566 4.640 0.005 0.000 0.225 296 D C 0.073 176.318 176.300 -0.092 0.000 1.096 296 D CA -0.274 53.722 54.000 -0.008 0.000 0.844 296 D CB -0.481 40.313 40.800 -0.009 0.000 0.925 296 D HN 0.035 8.434 8.370 0.048 0.000 0.513 297 Q N 0.000 119.726 119.800 -0.123 0.000 2.315 297 Q HA 0.000 4.114 4.340 -0.377 0.000 0.214 297 Q CA 0.000 55.583 55.803 -0.367 0.000 1.022 297 Q CB 0.000 28.252 28.738 -0.810 0.000 1.108 297 Q HN 0.000 8.168 8.270 -0.012 0.094 0.481